/*
 *                  BioJava development code
 *
 * This code may be freely distributed and modified under the
 * terms of the GNU Lesser General Public Licence.  This should
 * be distributed with the code.  If you do not have a copy,
 * see:
 *
 *      http://www.gnu.org/copyleft/lesser.html
 *
 * Copyright for this code is held jointly by the individual
 * authors.  These should be listed in @author doc comments.
 *
 * For more information on the BioJava project and its aims,
 * or to join the biojava-l mailing list, visit the home page
 * at:
 *
 *      http://www.biojava.org/
 *
 * Created on May 21, 2006
 *
 */
package org.biojava.nbio.structure.align;

import org.biojava.nbio.structure.*;
import org.biojava.nbio.structure.align.ce.GuiWrapper;
import org.biojava.nbio.structure.align.helper.AlignTools;
import org.biojava.nbio.structure.align.helper.JointFragments;
import org.biojava.nbio.structure.align.pairwise.*;
import org.biojava.nbio.structure.io.PDBFileParser;
import org.biojava.nbio.structure.io.PDBFileReader;
import org.biojava.nbio.structure.jama.Matrix;
import org.slf4j.Logger;
import org.slf4j.LoggerFactory;

import java.io.FileOutputStream;
import java.io.InputStream;
import java.io.PrintStream;
import java.util.ArrayList;
import java.util.Collections;
import java.util.Comparator;
import java.util.List;


/**
 * Perform a pairwise protein structure superimposition.
 *
 * <p>
 * The algorithm is a distance matrix based, rigid body protein structure superimposition.
 * It is based on a variation of the PSC++ algorithm provided by Peter Lackner
 * (Peter.Lackner@sbg.ac.at, personal communication) .
 * </p>
 *
 *
 *
 * <h2>Example</h2>
 *  <pre>
 *  public void run(){

		// first load two example structures
		{@link InputStream} inStream1 = this.getClass().getResourceAsStream("/files/5pti.pdb");
		{@link InputStream} inStream2 = this.getClass().getResourceAsStream("/files/1tap.pdb");

		{@link Structure} structure1 = null;
		{@link Structure} structure2 = null;

		{@link PDBFileParser} pdbpars = new {@link PDBFileParser}();
		structure1 = pdbpars.parsePDBFile(inStream1) ;
		structure2 = pdbpars.parsePDBFile(inStream2);


		// calculate structure superimposition for two complete structures
		{@link StructurePairAligner} aligner = new {@link StructurePairAligner}();


			// align the full 2 structures with default parameters.
			// see StructurePairAligner for more options and how to align
			// any set of Atoms
			aligner.align(structure1,structure2);

			{@link AlternativeAlignment}[] aligs = aligner.getAlignments();
			{@link AlternativeAlignment} a = aligs[0];
			System.out.println(a);

			//display the alignment in Jmol

			// first get an artificial structure for the alignment
			{@link Structure} artificial = a.getAlignedStructure(structure1, structure2);


			// and then send it to Jmol (only will work if Jmol is in the Classpath)

			BiojavaJmol jmol = new BiojavaJmol();
			jmol.setTitle(artificial.getName());
			jmol.setStructure(artificial);

			// color the two structures


			jmol.evalString("select *; backbone 0.4; wireframe off; spacefill off; " +
					"select not protein and not solvent; spacefill on;");
			jmol.evalString("select *"+"/1 ; color red; model 1; ");


			// now color the equivalent residues ...

			String[] pdb1 = a.getPDBresnum1();
			for (String res : pdb1 ){
				jmol.evalString("select " + res + "/1 ; backbone 0.6; color white;");
			}

			jmol.evalString("select *"+"/2; color blue; model 2;");
			String[] pdb2 = a.getPDBresnum2();
			for (String res :pdb2 ){
				jmol.evalString("select " + res + "/2 ; backbone 0.6; color yellow;");
			}


			// now show both models again.
			jmol.evalString("model 0;");

	}
 *  </pre>
 *
 *
 *
 * @author Andreas Prlic
 * @author Peter Lackner
 * @since 1.4
 * @version %I% %G%
 */
public class StructurePairAligner {

	private final static Logger logger = LoggerFactory.getLogger(StructurePairAligner.class);

	AlternativeAlignment[] alts;
	Matrix distanceMatrix;
	StrucAligParameters params;
	FragmentPair[]  fragPairs;

	List<AlignmentProgressListener> listeners = new ArrayList<AlignmentProgressListener>();

	public StructurePairAligner() {
		super();
		params = StrucAligParameters.getDefaultParameters();
		reset();
		alts = new AlternativeAlignment[0];
		distanceMatrix = new Matrix(0,0);
	}

	public void addProgressListener(AlignmentProgressListener li){
		listeners.add(li);
	}

	public void clearListeners(){
		listeners.clear();
	}


	/** example usage of this class
	 *
	 * @param args
	 */
	public static void main(String[] args) throws Exception {
		// UPDATE THE FOLLOWING LINES TO MATCH YOUR SETUP

		PDBFileReader pdbr = new PDBFileReader();
		pdbr.setPath("/Users/andreas/WORK/PDB/");


		//String pdb1 = "1crl";
		//String pdb2 = "1ede";

		String pdb1 = "1buz";
		String pdb2 = "1ali";
		String outputfile = "/tmp/alig_"+pdb1+"_"+pdb2+".pdb";

		// NO NEED TO DO CHANGE ANYTHING BELOW HERE...

		StructurePairAligner sc = new StructurePairAligner();


		// step1 : read molecules

		logger.info("aligning {} vs. {}", pdb1, pdb2);

		Structure s1 = pdbr.getStructureById(pdb1);
		Structure s2 = pdbr.getStructureById(pdb2);

		// step 2 : do the calculations
		sc.align(s1,s2);


		AlternativeAlignment[] aligs = sc.getAlignments();

		//cluster similar results together
		ClusterAltAligs.cluster(aligs);


		// print the result:
		// the AlternativeAlignment object gives also access to rotation matrices / shift vectors.
		for (AlternativeAlignment aa : aligs) {
			logger.info("Alternative Alignment: ", aa);
		}



		// convert AlternativeAlignemnt 1 to PDB file, so it can be opened with a viewer (e.g. Jmol, Rasmol)

		if ( aligs.length > 0) {
			AlternativeAlignment aa1 =aligs[0];
			String pdbstr = aa1.toPDB(s1,s2);

			logger.info("writing alignment to {}", outputfile);
			FileOutputStream out= new FileOutputStream(outputfile);
			PrintStream p =  new PrintStream( out );

			p.println (pdbstr);

			p.close();
			out.close();
		}


		// display the alignment in Jmol
		// only will work if Jmol is in the Classpath

		if ( aligs.length > 0) {

			if (! GuiWrapper.isGuiModuleInstalled()){
				logger.error("Could not find structure-gui modules in classpath, please install first!");
			}

		}


	}



	private void reset(){
		alts = new AlternativeAlignment[0];
		distanceMatrix = new Matrix(0,0);
		fragPairs = new FragmentPair[0];

	}


	/** get the results of step 1 - the FragmentPairs used for seeding the alignment
	 * @return a FragmentPair[] array
	 */

	public FragmentPair[] getFragmentPairs() {
		return fragPairs;
	}



	public void setFragmentPairs(FragmentPair[] fragPairs) {
		this.fragPairs = fragPairs;
	}


	/** return the alternative alignments that can be found for the two structures
	 *
	 * @return AlternativeAlignment[] array
	 */
	public AlternativeAlignment[] getAlignments() {
		return alts;
	}

	/** return the difference of distance matrix between the two structures
	 *
	 * @return a Matrix
	 */
	public Matrix getDistMat(){
		return distanceMatrix;
	}

	/** get the parameters.
	 *
	 * @return the Parameters.
	 */
	public StrucAligParameters getParams() {
		return params;
	}

	/** set the parameters to be used for the algorithm
	 *
	 * @param params the Parameter object
	 */
	public void setParams(StrucAligParameters params) {
		this.params = params;
	}


	/** check if debug mode is set on
	 *
	 * @return debug flag
	 */
	@Deprecated
	public boolean isDebug() {
		return false;
	}

	/** set the debug flag
	 *
	 * @param debug flag
	 */
	@Deprecated
	public void setDebug(boolean debug) {
	}

	/** Calculate the alignment between the two full structures with default parameters
	 *
	 * @param s1
	 * @param s2
	 * @throws StructureException
	 */
	public void align(Structure s1, Structure s2)
			throws StructureException {

		align(s1,s2,params);
	}

	/** Calculate the alignment between the two full structures with user provided parameters
	 *
	 * @param s1
	 * @param s2
	 * @param params
	 * @throws StructureException
	 */
	public void align(Structure s1, Structure s2, StrucAligParameters params)
			throws StructureException {
		// step 1 convert the structures to Atom Arrays


		Atom[] ca1 = getAlignmentAtoms(s1);
		Atom[] ca2 = getAlignmentAtoms(s2);

		notifyStartingAlignment(s1.getName(),ca1,s2.getName(),ca2);
		align(ca1,ca2,params);
	}


	/** Align two chains from the structures. Uses default parameters.
	 *
	 * @param s1
	 * @param chainId1
	 * @param s2
	 * @param chainId2
	 */
	public void align(Structure s1, String chainId1, Structure s2, String chainId2)
			throws StructureException{
		align(s1,chainId1,s2,chainId2, params);
	}

	/** Aligns two chains from the structures using user provided parameters.
	 *
	 * @param s1
	 * @param chainId1
	 * @param s2
	 * @param chainId2
	 * @param params
	 * @throws StructureException
	 */
	public void align(Structure s1, String chainId1, Structure s2, String chainId2, StrucAligParameters params)
			throws StructureException{
		reset();
		this.params = params;

		Chain c1 = s1.getPolyChainByPDB(chainId1);
		Chain c2 = s2.getPolyChainByPDB(chainId2);

		Structure s3 = new StructureImpl();
		s3.addChain(c1);

		Structure s4 = new StructureImpl();
		s4.addChain(c2);

		Atom[] ca1 = getAlignmentAtoms(s3);
		Atom[] ca2 = getAlignmentAtoms(s4);

		notifyStartingAlignment(s1.getName(),ca1,s2.getName(),ca2);
		align(ca1,ca2,params);
	}

	/** Returns the atoms that are being used for the alignment. (E.g. Calpha only, etc.)
	 *
	 * @param s
	 * @return an array of Atoms objects
	 */
	public  Atom[] getAlignmentAtoms(Structure s){
		String[] atomNames = params.getUsedAtomNames();
		return StructureTools.getAtomArray(s,atomNames);
	}

	/** calculate the  protein structure superimposition, between two sets of atoms.
	 *
	 *
	 *
	 * @param ca1 set of Atoms of structure 1
	 * @param ca2 set of Atoms of structure 2
	 * @param params the parameters to use for the alignment
	 * @throws StructureException
	 */
	public void align(Atom[] ca1, Atom[] ca2, StrucAligParameters params)
			throws StructureException {


		reset();
		this.params = params;

		long timeStart = System.currentTimeMillis();

//		step 1 get all Diagonals of length X that are similar between both structures
		logger.debug(" length atoms1:" + ca1.length);
		logger.debug(" length atoms2:" + ca2.length);

		logger.debug("step 1 - get fragments with similar intramolecular distances ");

		int k  = params.getDiagonalDistance();
		int k2 = params.getDiagonalDistance2();
		int fragmentLength = params.getFragmentLength();

		if ( ca1.length < (fragmentLength + 1) )  {
			throw new StructureException("structure 1 too short ("+ca1.length+"), can not align");
		}
		if ( ca2.length < (fragmentLength + 1) ){
			throw new StructureException("structure 2 too short ("+ca2.length+"), can not align");
		}
		int rows = ca1.length - fragmentLength + 1;
		int cols = ca2.length - fragmentLength + 1;
		distanceMatrix = new Matrix(rows,cols,0.0);

		double[] dist1 = AlignTools.getDiagonalAtK(ca1, k);

		double[] dist2 = AlignTools.getDiagonalAtK(ca2, k);
		double[] dist3 = new double[0];
		double[] dist4 = new double[0];
		if ( k2 > 0) {
			dist3 = AlignTools.getDiagonalAtK(ca1, k2);
			dist4 = AlignTools.getDiagonalAtK(ca2, k2);
		}

		double[][] utmp = new double[][] {{0,0,1}};
		Atom unitvector = new AtomImpl();
		unitvector.setCoords(utmp[0]);

		List<FragmentPair> fragments = new ArrayList<FragmentPair>();

		for ( int i = 0 ; i< rows; i++){

			Atom[] catmp1  = AlignTools.getFragment( ca1,  i, fragmentLength);
			Atom   center1 = AlignTools.getCenter( ca1, i, fragmentLength);

			for ( int j = 0 ; j < cols ; j++){

				double rdd1 = AlignTools.rms_dk_diag(dist1,dist2,i,j,fragmentLength,k);
				double rdd2 = 0;
				if ( k2 > 0)
					rdd2 = AlignTools.rms_dk_diag(dist3,dist4,i,j,fragmentLength,k2);
				double rdd = rdd1 + rdd2;
				distanceMatrix.set(i,j,rdd);


				if ( rdd < params.getFragmentMiniDistance()) {
					FragmentPair f = new FragmentPair(fragmentLength,i,j);
					try {

						Atom[] catmp2 = AlignTools.getFragment(ca2, j, fragmentLength);
						Atom  center2 = AlignTools.getCenter(ca2,j,fragmentLength);

						f.setCenter1(center1);
						f.setCenter2(center2);

						SVDSuperimposer svd = new SVDSuperimposer(catmp1,catmp2);
						Matrix rotmat = svd.getRotation();
						f.setRot(rotmat);

						Atom aunitv = (Atom)unitvector.clone();
						Calc.rotate(aunitv,rotmat);
						f.setUnitv(aunitv);

						boolean doNotAdd = false;
						if ( params.reduceInitialFragments()) {
							doNotAdd = FragmentJoiner.reduceFragments(fragments,f, distanceMatrix);

						}
						if ( doNotAdd)
							continue;

						fragments.add(f);

					} catch (StructureException e){
						logger.error("Exception: ", e);
						break;
					}
				}
			}
		}

		notifyFragmentListeners(fragments);

		FragmentPair[] fp = fragments.toArray(new FragmentPair[fragments.size()]);
		setFragmentPairs(fp);

		logger.debug(" got # fragment pairs: {}", fp.length);

		logger.debug("step 2 - join fragments");

		// step 2 combine them to possible models
		FragmentJoiner joiner = new FragmentJoiner();


		JointFragments[] frags;

		if ( params.isJoinFast()) {
			// apply the quick alignment procedure.
			// less quality in alignments, better for DB searches...
			frags =  joiner.approach_ap3(ca1,ca2,fp,params);

			joiner.extendFragments(ca1,ca2,frags,params);

		} else if ( params.isJoinPlo()){
			// this approach by StrComPy (peter lackner):
			frags =  joiner.frag_pairwise_compat(fp,
					params.getAngleDiff(),
					params.getFragCompat(),
					params.getMaxrefine());

		} else {

			// my first implementation
			frags =  joiner.approach_ap3(
					ca1,ca2, fp, params);
		}

		notifyJointFragments(frags);

		logger.debug(" number joint fragments: ", frags.length);

		logger.debug("step 3 - refine alignments");

		List<AlternativeAlignment> aas = new ArrayList<AlternativeAlignment>();
		for ( int i = 0 ; i < frags.length;i++){
			JointFragments f = frags[i];
			AlternativeAlignment a = new AlternativeAlignment();
			a.apairs_from_idxlst(f);
			a.setAltAligNumber(i+1);
			a.setDistanceMatrix(distanceMatrix);

			try {
				if ( params.getMaxIter() > 0 ){

					a.refine(params,ca1,ca2);
				}
				else {

					a.finish(params,ca1,ca2);

				}
			} catch (StructureException e){
				logger.error("Refinement of fragment {} failed", i, e);
			}
			a.calcScores(ca1,ca2);
			aas.add(a);
		}


		// sort the alternative alignments
		Comparator<AlternativeAlignment> comp = new AltAligComparator();
		Collections.sort(aas,comp);
		Collections.reverse(aas);

		alts = aas.toArray(new AlternativeAlignment[aas.size()]);
		// do final numbering of alternative solutions
		int aanbr = 0;
		for (AlternativeAlignment a : alts) {
			aanbr++;
			a.setAltAligNumber(aanbr);
		}

		logger.debug("total calculation time: {} ms.", (System.currentTimeMillis()-timeStart));
	}

	private void notifyStartingAlignment(String name1, Atom[] ca1, String name2, Atom[] ca2){
		for (AlignmentProgressListener li : listeners){
			li.startingAlignment(name1, ca1, name2, ca2);
		}
	}

	private void notifyFragmentListeners(List<FragmentPair> fragments){

		for (AlignmentProgressListener li : listeners){
			li.calculatedFragmentPairs(fragments);
		}

	}

	private void notifyJointFragments(JointFragments[] fragments){
		for (AlignmentProgressListener li : listeners){
			li.jointFragments(fragments);
		}
	}

}
